MMsINC Database Search


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MMsINC code: MMs01263809

Type: Neutral
Formula: C₁₆H₁₆ClN₃

SMILES:

Clc1ccc(cc1)-c1cc(nc2n(ncc12)C(C)C)C

InChI:

InChI=1/C16H16ClN3/c1-10(2)20-16-15(9-18-20)14(8-11(3)19-16)12-4-6-13(17)7-5-12/h4-10H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1096 kcal/mol

Physical Properties
Molecular Weight: 285.778 g/mol	logS: -5.66901	SlogP: 4.73652	Reactive groups: 0

Topological Properties
Globularity: 0.0828774	Sterimol/B1: 1.969	Sterimol/B2: 3.09889	Sterimol/B3: 4.12699
Sterimol/B4: 8.04539	Sterimol/L: 15.469

Surface and Volume Properties
Accessible surface: 529.982	Positive charged surface: 307.365	Negative charged surface: 213.009	Volume: 278
Hydrophobic surface: 475.344	Hydrophilic surface: 54.638

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.